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IBS-ZINC02288955

 MMsINC code: MMs01824519
Type: Neutral
Formula: C8H11NO2
SMILES:   O=C1N(CC(C)=C)C(=O)CC1
InChI:   InChI=1/C8H11NO2/c1-6(2)5-9-7(10)3-4-8(9)11/h1,3-5H2,2H3

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Potential Energy
Epot(MMFF94)=-5.54425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -0.47029  SlogP: 0.7115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164412  Sterimol/B1: 2.54937  Sterimol/B2: 2.76074  Sterimol/B3: 3.75803
  Sterimol/B4: 5.20186  Sterimol/L: 9.60026 
 
 Surface and Volume Properties
  Accessible surface: 338.783  Positive charged surface: 209.273  Negative charged surface: 129.51  Volume: 155.125
  Hydrophobic surface: 224.946  Hydrophilic surface: 113.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.